Molecular docking and 3D-QSAR studies on the binding mechanism of statine-based peptidomimetics with β-secretase

The interaction mechanism of a series of statine-based peptidomimetics with human β-secretase was studied using molecular docking and 3D-QSAR approaches. A good correlation between predicted binding free energy and experimental pIC50 was discovered, and CoMFA and CoMSIA models with strong predictive capabilities were successfully constructed, providing clear guidelines for designing novel inhibitors as drug leads against Alzheimer's disease.